5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C12H22N4OS — CID 114942534

IUPAC5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCOC(C)(C)CNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4OS/c1-6-17-12(3,4)7-14-11-9(10(13)18)8(2)15-16(11)5/h14H,6-7H2,1-5H3,(H2,13,18)
InChIKeyNEQCBVVKRCGRTC-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.59
Rot. Bonds6

About 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 114942534) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID114942534
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCOC(C)(C)CNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4OS/c1-6-17-12(3,4)7-14-11-9(10(13)18)8(2)15-16(11)5/h14H,6-7H2,1-5H3,(H2,13,18)
InChIKeyNEQCBVVKRCGRTC-UHFFFAOYSA-N
XLogP1.59
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757710
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63756872
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756143
5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758432
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
CID 55241529
1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide
CID 63756682
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
CID 113484138

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 114942534) is 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is CCOC(C)(C)CNc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is NEQCBVVKRCGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-6-17-12(3,4)7-14-11-9(10(13)18)8(2)15-16(11)5/h14H,6-7H2,1-5H3,(H2,13,18).
What are the key properties of 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 270.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 114942534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).